Dear all I am trying to find the equilibrium structure of a monoclinic structure (ibrav = -12) through vc-relax, the material is beta-gallium oxide. I have the final relaxed coordinates (the scf correction for forces where not zero) of my structure but I don't know how to find cosac for the relaxed structure. Can someone tell me how to calculate? Also. why did QE produced final coordinates hen the forces between the atoms are not zero. I am attaching the output with this mail.
CELL_PARAMETERS (alat= 23.20678167) 1.014905087 0.000000000 0.001085502 0.000000000 0.251254577 0.000000000 -0.113887323 0.000000000 0.465106896 ATOMIC_POSITIONS (angstrom) Ga 0.0087738559 -0.0000000000 4.5397662610 Ga 11.0561125106 -0.0000000000 1.1853009537 Ga 6.2405409182 1.5427649026 4.5464320847 Ga 4.8243444333 1.5427649026 1.1786351289 Ga 1.5362038841 1.5427649026 1.7960775428 Ga 9.5286824824 1.5427649026 3.9289896719 Ga 7.7679663265 -0.0000000000 1.8027416973 Ga 3.2969190250 -0.0000000000 3.9223255164 O -0.9906424501 1.5427649026 4.2452835491 O 12.0555288165 1.5427649026 1.4797836656 O 5.2411281304 -0.0000000000 4.2519481671 O 5.8237572212 -0.0000000000 1.4731190466 O 1.8842901941 0.0000000000 0.6255186359 O 9.1805961724 0.0000000000 5.0995485789 O 8.1160541796 1.5427649026 0.6321829855 O 2.9488311719 1.5427649026 5.0928842281 O 1.3759826202 -0.0000000000 3.2257647475 O 9.6889027313 -0.0000000000 2.4993024661 O 7.6077445603 1.5427649026 3.2324287031 O 3.4571407912 1.5427649026 2.4926385105 Thanks Nithish Sriram Research Scholar School of Physics Madurai Kamaraj University
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